[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium

C29H30O6P+ — CID 23421394

IUPAC[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium
SMILESCOC(=O)C(/C(=C(\O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C29H29O6P/c1-20(30)25(21(2)31)26(28(32)34-3)27(29(33)35-4)36(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26H,1-4H3/p+1/b29-27-
InChIKeyRUQCVKWVOVGRKJ-OHYPFYFLSA-O
MW505.53 g/mol
LogP3.94
Rot. Bonds10

About [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium

[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium (PubChem CID 23421394) has the molecular formula C29H30O6P+ and a molecular weight of 505.53 g/mol. Its IUPAC name is [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium
PubChem CID23421394
Molecular FormulaC29H30O6P+
Molecular Weight505.53 g/mol
Exact Mass505.18
IUPAC Name[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium
SMILESCOC(=O)C(/C(=C(\O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C(C)=O)C(C)=O
InChIInChI=1S/C29H29O6P/c1-20(30)25(21(2)31)26(28(32)34-3)27(29(33)35-4)36(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26H,1-4H3/p+1/b29-27-
InChIKeyRUQCVKWVOVGRKJ-OHYPFYFLSA-O
XLogP3.94
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
(1-acetamido-2-methoxy-2-oxoethyl)-triphenylphosphanium
CID 11202417
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
methyl 2-acetyl-3-(benzenecarbonothioylamino)-4-methylpentanoate
CID 44890688
methyl (E)-2-acetyl-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 24867829
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
carbamoyl(triphenyl)phosphanium
CID 174403356
methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 23872060
(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide
CID 19797774
methyl 2-benzyl-3-oxobutanoate
CID 10679785

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium?
The IUPAC name of [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium (CID 23421394) is [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium.
What is the SMILES notation for [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium?
The canonical SMILES for [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium is COC(=O)C(/C(=C(\O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C(C)=O)C(C)=O.
What is the InChIKey of [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium?
The InChIKey is RUQCVKWVOVGRKJ-OHYPFYFLSA-O. The full InChI is InChI=1S/C29H29O6P/c1-20(30)25(21(2)31)26(28(32)34-3)27(29(33)35-4)36(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-19,25-26H,1-4H3/p+1/b29-27-.
What are the key properties of [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium?
[(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium has a molecular weight of 505.53 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-acetyl-1-hydroxy-1-methoxy-3-methoxycarbonyl-5-oxohex-1-en-2-yl]-triphenylphosphanium is sourced from PubChem (CID 23421394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).